BioLiP

PDB

BioLiP

PDB CCD ID:

OWN

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O3

InChI:

InChI=1S/C17H20N2O3/c1-3-16(20)19-9-8-18(11-12-4-5-12)15-10-13(17(21)22-2)6-7-14(15)19/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3

InChIKey:

WUQPUFRQBUEDIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc2N(CCN(CC3CC3)c2c1)C(=O)C=C
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc2c(c1)N(CCN2C(=O)C=C)CC3CC3

Name:

methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).